Abstract
Two-dimensional magnetic materials are high desirable for realizing advanced optoelectronic and spintronic devices. In this paper, we report systematic studies the effects of strain on the electronic structure, magnetic states and optical properties of Mn-doped SnS2 monolayer (ML) by means of first-principles calculations. Ab-initio molecular dynamics simulations and formation energy reveal that the Mn-doped SnS2 ML is stable at 500 K and can be fabricated under the S-rich condition. The substitution of a Mn for a Sn atom induces 3 μB magnetic moment in nonmagnetic SnS2 ML, which is consistent with the Hund's rule and Aufbau principle. Based on classical Heisenberg model and mean-field approximation the Curie temperature is calculated to be 476.13 K. Due to symmetry reserved crystal structure, the net magnetic moment of Mn-doped SnS2 ML is robust even if considerable strains (−10 to 10%) are applied. The blue-shift and red-shift of the absorption peaks are observed in the optical spectrum by biaxial compressive and tensile strains. The biaxial strain effectively improves the optical properties of Mn-doped SnS2 ML, particularly in the visible light region. This study provide useful guidance for practical application in magnetic and optoelectronic devices.
Published Version
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